2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid

C17H13ClN2O5 — CID 46204566

IUPAC2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
SMILESO=C(O)C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C17H13ClN2O5/c18-11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(19-20)25-14(16(21)22)17(23)24/h1-8,14H,9H2,(H,21,22)(H,23,24)
InChIKeyPCAPBPMYBKTJCE-UHFFFAOYSA-N
MW360.75 g/mol
LogP2.65
Rot. Bonds6

About 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid

2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (PubChem CID 46204566) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
PubChem CID46204566
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
SMILESO=C(O)C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C17H13ClN2O5/c18-11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(19-20)25-14(16(21)22)17(23)24/h1-8,14H,9H2,(H,21,22)(H,23,24)
InChIKeyPCAPBPMYBKTJCE-UHFFFAOYSA-N
XLogP2.65
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (CID 46204566) is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is O=C(O)C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The InChIKey is PCAPBPMYBKTJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-11-5-3-4-10(8-11)9-20-13-7-2-1-6-12(13)15(19-20)25-14(16(21)22)17(23)24/h1-8,14H,9H2,(H,21,22)(H,23,24).
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid has a molecular weight of 360.75 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is sourced from PubChem (CID 46204566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).